Compound Detail
CHEMBL3354684
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CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL3354684 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IBLAVZWCQYPXLH-RLAGABBFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
2.08
ALogP
10
HBA
9
HBD
245.6
PSA (Ų)
0.03
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 8.59 | 8.59 | 2.6 | 2 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.5 | 7.5 | 31.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 6 | Ki | = | 2.56 | nM | 8.59 | Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substr... | 25387268 |
| Transmembrane protease serine 6 | Ki | = | 2.6 | nM | 8.59 | Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed ... | 28219045 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 31.54 | nM | 7.5 | Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrat... | 25387268 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 32.0 | nM | 7.5 | Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Es... | 28219045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25387268 | 10.1021/jm5015633 | Unchecked | 2 |
| 25387268 | 10.1021/jm5015633 | Suppressor of tumorigenicity 14 protein | 1 |
| 25387268 | 10.1021/jm5015633 | Transmembrane protease serine 6 | 1 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Transmembrane protease serine 6 | 1 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Suppressor of tumorigenicity 14 protein | 1 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Unchecked | 1 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine